N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide

C13H15NO3 — CID 78906680

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO3/c1-2-4-13(15)14-10-5-6-11-12(9-10)17-8-3-7-16-11/h2,4-6,9H,3,7-8H2,1H3,(H,14,15)
InChIKeyBLEWDNNKINPLIB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.36
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide (PubChem CID 78906680) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
PubChem CID78906680
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO3/c1-2-4-13(15)14-10-5-6-11-12(9-10)17-8-3-7-16-11/h2,4-6,9H,3,7-8H2,1H3,(H,14,15)
InChIKeyBLEWDNNKINPLIB-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
CID 26712317
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
CID 47132568
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
CID 26712250
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-2-(methylamino)propanamide
CID 62834660
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide (CID 78906680) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide is CC=CC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
The InChIKey is BLEWDNNKINPLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-4-13(15)14-10-5-6-11-12(9-10)17-8-3-7-16-11/h2,4-6,9H,3,7-8H2,1H3,(H,14,15).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide has a molecular weight of 233.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide is sourced from PubChem (CID 78906680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).